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US9580437, Example 20

E3L013022
Internal ID: BDB013022
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013022/BDB013022.sdf
Basic Properties
Compound ID
E3L013022
Internal ID
BDB013022
Molecular formula
C24H26N8O
Molecular weight
442.527000
Exact mass
442.222957
XLogP
2.4851
TPSA
83.7100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 14.00000000 nM
6 activity record(s) imported
InChIKey
NYTZVHWDEHDTOE-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1
Aliases
BDBM291705 (preferred) US9580437, Example 20 (source_name) BDBM291705 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM291705 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291705 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013022/BDB013022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013022/BDB013022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013022/BDB013022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013022/BDB013022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013022/BDB013022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291705 IC50 14 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291705 IC50 78 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291705 IC50 17 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291705 IC50 14 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291705 IC50 78 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291705 IC50 17 nM High DOI: 10.7270/Q29W0JNH 1